phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate

C16H16BrO4P — CID 126585934

IUPACphosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1cc(OCc2ccccc2)c(C(=O)OP)c(C)c1Br
InChIInChI=1S/C16H16BrO4P/c1-10-14(16(18)21-22)12(8-13(19-2)15(10)17)20-9-11-6-4-3-5-7-11/h3-8H,9,22H2,1-2H3
InChIKeyFEFBLFJMEVFFRN-UHFFFAOYSA-N
MW383.18 g/mol
LogP4.29
Rot. Bonds5

About phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate

phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate (PubChem CID 126585934) has the molecular formula C16H16BrO4P and a molecular weight of 383.18 g/mol. Its IUPAC name is phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
PubChem CID126585934
Molecular FormulaC16H16BrO4P
Molecular Weight383.18 g/mol
Exact Mass382.00
IUPAC Namephosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1cc(OCc2ccccc2)c(C(=O)OP)c(C)c1Br
InChIInChI=1S/C16H16BrO4P/c1-10-14(16(18)21-22)12(8-13(19-2)15(10)17)20-9-11-6-4-3-5-7-11/h3-8H,9,22H2,1-2H3
InChIKeyFEFBLFJMEVFFRN-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
CID 14815298
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
CID 177152971
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
methyl 2-(2-hydroxyethyl)-3-methyl-4,6-bis(phenylmethoxy)benzoate
CID 90870872
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255

Frequently Asked Questions

What is the IUPAC name of phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate (CID 126585934) is phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate is COc1cc(OCc2ccccc2)c(C(=O)OP)c(C)c1Br.
What is the InChIKey of phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is FEFBLFJMEVFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrO4P/c1-10-14(16(18)21-22)12(8-13(19-2)15(10)17)20-9-11-6-4-3-5-7-11/h3-8H,9,22H2,1-2H3.
What are the key properties of phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate?
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 383.18 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 126585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).